View source for VASP best practices (LiU February 2015)

{{training event info
|description=Seminar on running VASP efficiently at Triolith and Beskow (the new Cray XC-40 at PDC)
|fields=Computational materials science
|event type=Seminar
|location=Linköping
|start date=2015-02-06
|end date=2015-02-06
}}

== Seminar overview ==
{| class="wikitable"
|+ Schedule
! style="text-align:left;" colspan="2" | Friday, February 6
|-
|09.15-10.00
|Introduction to NSC and general aspects of running DFT codes on supercomputers.
|-
|10.00-10.30
|Coffee break
|-
|10.30-11.00
|Influential VASP settings
|-
|11.15-12.00
|VASP in parallel - special focus on PDC's new Cray system "Beskow"
|}

Session 1: 
# Recent developments at NSC. New clusters, user documentation.
# Parallel efficiency and running economically 
# Out of memory issues

Session 2:
# NCORE/NPAR - band parallelization
# KPAR - k-point parallelization
# NSIM etc.

Session 3:
# Running big VASP calculations in parallel
# Case studies from Beskow and Triolith
# Discussions/Q&A

Much of the information given is available in written form on Peter Larsson's [http://www.nsc.liu.se/~pla web page] at NSC.

== Trainer ==
The seminar is given by [[User:Peter Larsson (NSC)|Peter Larsson]] from [[NSC]].

== Venue ==
Lecture room Planck in the Physics Building.